Listar Ciencias Exactas y Naturales por tema "Dinâmica molecular"
Mostrando ítems 1-20 de 51
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2D nanoporous membrane for cation removal from water : effects of ionic valence, membrane hydrophobicity, and pore size
(2018) [Artículo de periódico]Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS2) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different ... -
An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
(2010) [Artículo de periódico]Simulating coarse-grained models of charged soft-condensed matter systems in presence of dielectric discontinuities between different media requires an efficient calculation of polarization effects. This is almost always ... -
Anomalies in a waterlike model confined between plates
(2013) [Artículo de periódico]Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. ... -
Atmospheric water harvesting using functionalized carbon nanocones
(2023) [Artículo de periódico]In this work, we propose a method to harvest liquid water from water vapor using carbon nanocones. The condensation occurs due to the presence of hydrophilic sites at the nanocone entrance. The functionalization, together ... -
Atomic model and micelle dynamics of QS-21 saponin
(2014) [Artículo de periódico]QS-21 is a saponin extracted from Quillaja saponaria, widely investigated as a vaccine immunoadjuvant. However, QS-21 use is mainly limited by its chemical instability, significant variety in molecular composition and low ... -
Confinement effects of ion tracks in ultrathin polymer films
(2015) [Artículo de periódico]We show direct experimental evidence that radiation effects produced by single MeV heavy ions on a polymer surface are weakened when the length of the ion track in the material is confined into layers of a few tens of ... -
Core-softened fluids, water-like anomalies, and the liquid-liquid critical points
(2011) [Artículo de periódico]Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The ... -
Crystal structure of 5-O-benzoyl-2,3-O-isopropylidene- D-ribono-1,4-lactone
(2017) [Artículo de periódico]In the title compound, C15H16O6, obtained from the acylation reaction between 2,3-O-isopropylidene-d-ribono-1,4-lactone and benzoyl chloride, the known absolute configuration for the lactone moiety of the ester substituent ... -
Density anomaly in water-alcohol mixtures : minimum model for structure makers and breakers
(2023) [Artículo de periódico]We modeled the change in the temperature of maximum density (TMD) of a waterlike solvent when small amounts of solute are added to the mixture. The solvent is modeled as a two length scales potential, which is known to ... -
Diffusion enhancement in core-softened fluid confined in nanotubes
(2012) [Artículo de periódico]We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the ... -
Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
(2002) [Artículo de periódico]We analyze through molecular dynamics simulations of a Lennard-Jones (LJ) binary mixture the statistics of the distances between inherent structures sampled at temperatures above the mode coupling transition temperature ... -
Dynamical aspects of supercooled TIP3P–water in the grooves of DNA
(2019) [Artículo de periódico]We investigate by molecular dynamics simulations the mobility of the water located at the DNA minor and major grooves. We employ the TIP3P water model, and our system is analyzed for a range of temperatures 190–300 K. For ... -
Dynamic transitions in a three dimensional associating lattice gas model
(2010) [Artículo de periódico]We investigate the thermodynamic and dynamic properties of a three dimensional associating lattice gas (ALG) model through Monte Carlo simulations. The ALG model combines a soft core potential and orientational degrees of ... -
Effective charge of colloidal particles
(2004) [Artículo de periódico]A new dynamical definition of the effective colloidal charge, especially suitable for the Monte Carlo and Molecular-dynamics simulations, is proposed. It is shown that for aqueous colloidal suspensions containing monovalent ... -
Effect of dielectric discontinuity on a spherical polyelectrolyte brush
(2017) [Artículo de periódico]In this paper we perform molecular dynamics simulations of a spherical polyelectrolyte brush and counterions in a salt-free medium. The dielectric discontinuity on the grafted nanoparticle surface is taken into account by ... -
Effects of confinement on anomalies and phase transitions of core-softened fluids
(2015) [Artículo de periódico]We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived ... -
Effects of electrostatic coupling and surface polarization on polyelectrolyte brush structure
(2023) [Artículo de periódico]In this work, we perform molecular dynamics simulations to study a spherical polyelectrolyte brush. We explore the effects of surface polarization and electrostatic coupling on brush size and distribution of counterions. ... -
Effects of the attractive interactions in the thermodynamic, dynamic, and structural anomalies of a two length scale potential
(2010) [Artículo de periódico]Using molecular dynamic simulations, we study a system of particles interacting through a continuous core-softened potentials consisting of a hard core, a shoulder at closest distances, and an attractive well at further ... -
Electronic versus phononic friction of xenon on silver
(1999) [Artículo de periódico]Molecular dynamics simulations of a Xe monolayer sliding on Ag(001) and Ag(111) are carried out in order to ascertain the microscopic origin of friction. For several values of the electronic contribution to the friction ... -
Energy transport in the presence of long-range interactions
(2017) [Artículo de periódico]We study energy transport in the paradigmatic Hamiltonian mean-field (HMF) model and other related longrange interacting models using molecular dynamics simulations. We show that energy diffusion in the HMF model is ...
